============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 12 1.000 2.749 -21.004 -20.039 -99.200 -91.000 TYR 26 0.840 -9.574 -7.805 6.201 -99.200 -91.000 HIS 30 0.900 2.129 -0.350 8.292 -99.200 -91.000 HIS 44 0.900 1.475 -8.166 4.593 -99.200 -91.000 HIS 48 0.900 4.675 -4.299 6.511 -99.200 -91.000 PHE 52 1.000 10.096 0.208 12.303 -99.200 -91.000 TYR 71 0.840 -5.836 -24.009 -1.947 -99.200 -91.000 PHE 76 1.000 -5.939 -35.068 -0.970 -99.200 -91.000 PHE 79 1.000 -13.747 -26.753 -7.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6fA12 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.66 1x6fA12 GLY 1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 1x6fA12 SER 2 H 0.00 0.26 0.13 -0.55 8.46 8.30 1x6fA12 SER 2 HA 0.00 0.07 0.45 -0.75 4.49 4.25 1x6fA12 SER 2 HB2 0.00 0.02 -0.20 -0.04 3.95 3.73 1x6fA12 SER 2 HB3 0.00 -0.14 0.12 -0.04 3.93 3.87 1x6fA12 SER 3 H 0.00 0.14 0.14 -0.55 8.46 8.20 1x6fA12 SER 3 HA 0.00 0.02 0.31 -0.75 4.49 4.07 1x6fA12 SER 3 HB2 0.00 0.24 0.19 -0.04 3.95 4.34 1x6fA12 SER 3 HB3 0.00 -0.02 0.19 -0.04 3.93 4.06 1x6fA12 GLY 4 H 0.00 0.05 -0.09 -0.55 8.43 7.85 1x6fA12 GLY 4 HA2 0.00 0.20 0.89 -0.51 4.01 4.59 1x6fA12 GLY 4 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 1x6fA12 SER 5 H 0.00 0.29 0.18 -0.55 8.46 8.39 1x6fA12 SER 5 HA 0.00 0.15 0.75 -0.75 4.49 4.64 1x6fA12 SER 5 HB2 0.00 -0.01 -0.27 -0.04 3.95 3.63 1x6fA12 SER 5 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 1x6fA12 SER 6 H 0.00 0.26 0.20 -0.55 8.46 8.37 1x6fA12 SER 6 HA 0.00 0.17 0.65 -0.75 4.49 4.55 1x6fA12 SER 6 HB2 0.00 -0.00 -0.06 -0.04 3.95 3.85 1x6fA12 SER 6 HB3 0.00 -0.10 0.09 -0.04 3.93 3.89 1x6fA12 GLY 7 H 0.00 0.13 0.09 -0.55 8.43 8.11 1x6fA12 GLY 7 HA2 0.00 0.03 0.31 -0.51 4.01 3.85 1x6fA12 GLY 7 HA3 0.00 0.13 0.55 -0.51 4.01 4.18 1x6fA12 LEU 8 H 0.00 0.12 0.04 -0.55 8.37 7.99 1x6fA12 LEU 8 HA 0.00 0.06 0.47 -0.75 4.35 4.13 1x6fA12 LEU 8 HB2 0.00 0.23 -0.15 -0.04 1.64 1.68 1x6fA12 LEU 8 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 1x6fA12 LEU 8 HG 0.00 0.03 0.04 -0.04 1.64 1.67 1x6fA12 LEU 8 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1x6fA12 LEU 8 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 1x6fA12 LYS 9 H 0.00 0.25 0.11 -0.55 8.42 8.23 1x6fA12 LYS 9 HA 0.01 0.15 0.71 -0.75 4.32 4.44 1x6fA12 LYS 9 HB2 0.00 -0.03 0.02 -0.04 1.87 1.83 1x6fA12 LYS 9 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1x6fA12 LYS 9 HG2 0.01 -0.14 -0.66 -0.04 1.46 0.62 1x6fA12 LYS 9 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.33 1x6fA12 LYS 9 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1x6fA12 LYS 9 HD3 0.01 0.02 0.24 -0.04 1.68 1.91 1x6fA12 LYS 9 HE2 0.01 0.24 0.17 -0.04 2.99 3.37 1x6fA12 LYS 9 HE3 0.01 -0.11 0.02 -0.04 2.99 2.86 1x6fA12 ARG 10 H 0.02 0.33 0.19 -0.55 8.46 8.44 1x6fA12 ARG 10 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1x6fA12 ARG 10 HB2 0.01 -0.06 0.06 -0.04 1.90 1.86 1x6fA12 ARG 10 HB3 0.00 0.19 -0.13 -0.04 1.80 1.82 1x6fA12 ARG 10 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 1x6fA12 ARG 10 HG3 0.02 -0.05 -0.17 -0.04 1.67 1.43 1x6fA12 ARG 10 HD2 0.04 0.03 -0.25 -0.04 3.22 3.00 1x6fA12 ARG 10 HD3 0.06 0.04 -0.88 -0.04 3.22 2.39 1x6fA12 ASP 11 H 0.03 0.10 0.14 -0.55 8.40 8.12 1x6fA12 ASP 11 HA 0.12 0.23 0.98 -0.75 4.63 5.21 1x6fA12 ASP 11 HB2 0.16 -0.04 0.20 -0.04 2.71 2.99 1x6fA12 ASP 11 HB3 0.37 0.03 0.04 -0.04 2.70 3.10 1x6fA12 PHE 12 H -0.02 0.19 0.24 -0.55 8.34 8.21 1x6fA12 PHE 12 HA 0.00 0.11 0.39 -0.75 4.62 4.36 1x6fA12 PHE 12 HB2 0.00 -0.02 0.11 -0.04 3.15 3.20 1x6fA12 PHE 12 HB3 0.00 0.25 -0.09 -0.04 3.06 3.18 1x6fA12 PHE 12 HD2 0.00 -0.07 -0.26 -0.04 7.28 6.91 1x6fA12 PHE 12 HE2 0.00 0.00 -0.08 -0.04 7.38 7.27 1x6fA12 PHE 12 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1x6fA12 ILE 13 H 0.14 0.26 0.14 -0.55 8.25 8.24 1x6fA12 ILE 13 HA -0.23 0.11 0.78 -0.75 4.18 4.09 1x6fA12 ILE 13 HB -0.01 -0.00 0.01 -0.04 1.89 1.85 1x6fA12 ILE 13 HG12 -0.06 -0.19 -0.73 -0.04 1.49 0.48 1x6fA12 ILE 13 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.04 1x6fA12 ILE 13 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.77 1x6fA12 ILE 13 HD13 -0.14 -0.01 0.10 -0.04 0.88 0.79 1x6fA12 ILE 14 H -0.07 0.18 0.15 -0.55 8.25 7.96 1x6fA12 ILE 14 HA 0.07 0.19 0.95 -0.75 4.18 4.64 1x6fA12 ILE 14 HB 0.04 -0.00 0.05 -0.04 1.89 1.94 1x6fA12 ILE 14 HG12 0.17 0.06 -0.08 -0.04 1.49 1.60 1x6fA12 ILE 14 HG13 0.22 -0.12 -0.27 -0.04 1.21 1.00 1x6fA12 ILE 14 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 1x6fA12 ILE 14 HD13 0.23 0.01 -0.06 -0.04 0.88 1.02 1x6fA12 LEU 15 H 0.04 0.25 0.11 -0.55 8.37 8.22 1x6fA12 LEU 15 HA 0.02 0.10 0.80 -0.75 4.35 4.51 1x6fA12 LEU 15 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1x6fA12 LEU 15 HB3 0.02 0.01 0.02 -0.04 1.64 1.64 1x6fA12 LEU 15 HG 0.00 0.20 -0.40 -0.04 1.64 1.39 1x6fA12 LEU 15 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.61 1x6fA12 LEU 15 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.79 1x6fA12 GLY 16 H 0.03 0.13 0.00 -0.55 8.43 8.05 1x6fA12 GLY 16 HA2 0.07 0.00 0.32 -0.51 4.01 3.89 1x6fA12 GLY 16 HA3 0.07 0.20 0.86 -0.51 4.01 4.63 1x6fA12 ASN 17 H 0.05 0.18 0.07 -0.55 8.53 8.28 1x6fA12 ASN 17 HA 0.04 0.14 0.71 -0.75 4.76 4.90 1x6fA12 ASN 17 HB2 0.03 0.04 0.02 -0.04 2.88 2.93 1x6fA12 ASN 17 HB3 0.03 0.07 -0.15 -0.04 2.79 2.70 1x6fA12 ASN 17 HD21 0.03 -0.20 -0.19 -0.04 7.03 6.63 1x6fA12 ASN 17 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1x6fA12 GLY 18 H 0.04 0.26 0.14 -0.55 8.43 8.32 1x6fA12 GLY 18 HA2 0.03 0.12 0.58 -0.51 4.01 4.23 1x6fA12 GLY 18 HA3 0.05 0.03 0.34 -0.51 4.01 3.92 1x6fA12 PRO 19 HA 0.02 0.09 0.42 -0.51 4.44 4.46 1x6fA12 PRO 19 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1x6fA12 PRO 19 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1x6fA12 PRO 19 HG2 0.02 0.01 -0.03 -0.04 2.03 1.98 1x6fA12 PRO 19 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 1x6fA12 PRO 19 HD2 0.04 0.09 0.21 -0.04 3.68 3.97 1x6fA12 PRO 19 HD3 0.02 0.16 0.19 -0.04 3.65 3.99 1x6fA12 ARG 20 H 0.01 0.19 0.12 -0.55 8.46 8.23 1x6fA12 ARG 20 HA 0.01 0.17 0.94 -0.75 4.34 4.71 1x6fA12 ARG 20 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 1x6fA12 ARG 20 HB3 0.01 -0.07 -0.12 -0.04 1.80 1.58 1x6fA12 ARG 20 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1x6fA12 ARG 20 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 1x6fA12 ARG 20 HD2 0.02 0.28 -0.36 -0.04 3.22 3.11 1x6fA12 ARG 20 HD3 0.01 -0.13 -0.36 -0.04 3.22 2.70 1x6fA12 LEU 21 H -0.01 0.20 0.10 -0.55 8.37 8.12 1x6fA12 LEU 21 HA -0.00 0.16 0.64 -0.75 4.35 4.39 1x6fA12 LEU 21 HB2 -0.02 0.02 0.00 -0.04 1.64 1.60 1x6fA12 LEU 21 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 1x6fA12 LEU 21 HG -0.02 0.01 0.06 -0.04 1.64 1.65 1x6fA12 LEU 21 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1x6fA12 LEU 21 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 1x6fA12 GLN 22 H -0.00 0.09 -0.05 -0.55 8.47 7.96 1x6fA12 GLN 22 HA 0.01 0.04 0.44 -0.75 4.36 4.09 1x6fA12 GLN 22 HB2 -0.00 0.15 -0.30 -0.04 2.15 1.96 1x6fA12 GLN 22 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.91 1x6fA12 GLN 22 HG2 0.01 0.00 -0.06 -0.04 2.40 2.31 1x6fA12 GLN 22 HG3 0.02 -0.01 -0.22 -0.04 2.39 2.14 1x6fA12 GLN 22 HE21 0.00 -0.02 0.07 -0.04 6.97 6.99 1x6fA12 GLN 22 HE22 0.00 0.04 0.08 -0.04 7.69 7.77 1x6fA12 ASN 23 H 0.01 0.09 0.08 -0.55 8.53 8.17 1x6fA12 ASN 23 HA 0.02 0.25 0.96 -0.75 4.76 5.24 1x6fA12 ASN 23 HB2 0.02 -0.09 0.17 -0.04 2.88 2.95 1x6fA12 ASN 23 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 1x6fA12 ASN 23 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 1x6fA12 ASN 23 HD22 0.01 0.08 -0.11 -0.04 7.74 7.68 1x6fA12 SER 24 H 0.02 0.06 0.16 -0.55 8.46 8.16 1x6fA12 SER 24 HA 0.03 0.03 0.35 -0.75 4.49 4.15 1x6fA12 SER 24 HB2 0.08 0.10 -0.12 -0.04 3.95 3.98 1x6fA12 SER 24 HB3 0.08 -0.01 0.19 -0.04 3.93 4.15 1x6fA12 THR 25 H 0.05 -0.15 -0.51 -0.55 8.28 7.12 1x6fA12 THR 25 HA 0.13 0.37 0.58 -0.75 4.39 4.72 1x6fA12 THR 25 HB 0.05 -0.07 -0.07 -0.04 4.32 4.19 1x6fA12 THR 25 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 1x6fA12 TYR 26 H 0.26 0.53 0.08 -0.55 8.29 8.60 1x6fA12 TYR 26 HA -0.01 0.14 0.65 -0.75 4.56 4.59 1x6fA12 TYR 26 HB2 -0.01 -0.12 -0.08 -0.04 3.06 2.80 1x6fA12 TYR 26 HB3 -0.00 -0.00 -0.16 -0.04 2.98 2.78 1x6fA12 TYR 26 HD2 0.00 0.17 -0.12 -0.04 7.15 7.16 1x6fA12 TYR 26 HE2 0.00 0.12 0.09 -0.04 6.85 7.02 1x6fA12 GLN 27 H -0.03 0.22 0.14 -0.55 8.47 8.25 1x6fA12 GLN 27 HA 0.02 0.31 0.74 -0.75 4.36 4.68 1x6fA12 GLN 27 HB2 -0.00 0.01 0.03 -0.04 2.15 2.15 1x6fA12 GLN 27 HB3 -0.02 -0.05 0.15 -0.04 2.02 2.06 1x6fA12 GLN 27 HG2 -0.01 -0.05 -0.05 -0.04 2.40 2.25 1x6fA12 GLN 27 HG3 -0.00 0.19 -0.30 -0.04 2.39 2.24 1x6fA12 GLN 27 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1x6fA12 GLN 27 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.56 1x6fA12 CYS 28 H 0.02 0.39 0.15 -0.55 8.50 8.51 1x6fA12 CYS 28 HA 0.06 0.12 0.47 -0.75 4.58 4.48 1x6fA12 CYS 28 HB2 0.06 0.14 0.06 -0.04 2.97 3.19 1x6fA12 CYS 28 HB3 0.12 -0.33 0.12 -0.04 2.97 2.85 1x6fA12 LYS 29 H -0.04 0.09 0.21 -0.55 8.42 8.11 1x6fA12 LYS 29 HA -0.04 0.30 0.86 -0.75 4.32 4.69 1x6fA12 LYS 29 HB2 -0.11 0.07 0.11 -0.04 1.87 1.89 1x6fA12 LYS 29 HB3 -0.10 0.05 -0.00 -0.04 1.79 1.70 1x6fA12 LYS 29 HG2 -0.58 0.05 -0.33 -0.04 1.46 0.56 1x6fA12 LYS 29 HG3 -0.25 0.05 -0.03 -0.04 1.46 1.19 1x6fA12 LYS 29 HD2 -0.13 0.03 0.07 -0.04 1.69 1.61 1x6fA12 LYS 29 HD3 -0.44 -0.17 0.09 -0.04 1.68 1.13 1x6fA12 LYS 29 HE2 -0.07 -0.03 0.00 -0.04 2.99 2.85 1x6fA12 LYS 29 HE3 -0.38 0.04 -0.03 -0.04 2.99 2.59 1x6fA12 HIS 30 H 0.03 -0.16 0.10 -0.55 8.41 7.84 1x6fA12 HIS 30 HA -0.06 0.26 0.69 -0.75 4.63 4.76 1x6fA12 HIS 30 HB2 0.03 -0.13 0.13 -0.04 3.26 3.24 1x6fA12 HIS 30 HB3 -0.59 0.10 -0.01 -0.04 3.20 2.66 1x6fA12 HIS 30 HD2 0.20 -0.05 0.04 -0.04 6.97 7.11 1x6fA12 HIS 30 HE1 -0.07 0.05 -0.03 -0.04 7.75 7.66 1x6fA12 CYS 31 H 0.26 -0.18 0.02 -0.55 8.50 8.05 1x6fA12 CYS 31 HA 0.11 0.33 0.81 -0.75 4.58 5.08 1x6fA12 CYS 31 HB2 0.18 0.10 0.00 -0.04 2.97 3.21 1x6fA12 CYS 31 HB3 0.33 0.04 -0.10 -0.04 2.97 3.19 1x6fA12 ASP 32 H 0.11 -0.26 -0.29 -0.55 8.40 7.41 1x6fA12 ASP 32 HA 0.03 0.37 0.24 -0.75 4.63 4.53 1x6fA12 ASP 32 HB2 0.03 -0.01 -0.29 -0.04 2.71 2.40 1x6fA12 ASP 32 HB3 0.04 0.24 0.15 -0.04 2.70 3.09 1x6fA12 SER 33 H 0.06 -0.21 -0.09 -0.55 8.46 7.68 1x6fA12 SER 33 HA 0.01 0.27 0.60 -0.75 4.49 4.61 1x6fA12 SER 33 HB2 0.02 0.02 -0.06 -0.04 3.95 3.89 1x6fA12 SER 33 HB3 -0.19 -0.07 -0.04 -0.04 3.93 3.59 1x6fA12 LYS 34 H -0.04 0.20 0.12 -0.55 8.42 8.14 1x6fA12 LYS 34 HA -0.00 0.24 0.85 -0.75 4.32 4.66 1x6fA12 LYS 34 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.86 1x6fA12 LYS 34 HB3 0.00 0.01 -0.10 -0.04 1.79 1.67 1x6fA12 LYS 34 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 1x6fA12 LYS 34 HG3 0.00 0.05 -0.26 -0.04 1.46 1.21 1x6fA12 LYS 34 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.56 1x6fA12 LYS 34 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1x6fA12 LYS 34 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1x6fA12 LYS 34 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1x6fA12 LEU 35 H 0.03 0.46 0.14 -0.55 8.37 8.45 1x6fA12 LEU 35 HA -0.04 0.23 0.95 -0.75 4.35 4.73 1x6fA12 LEU 35 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 1x6fA12 LEU 35 HB3 -0.07 -0.12 0.05 -0.04 1.64 1.45 1x6fA12 LEU 35 HG -0.11 0.07 -0.06 -0.04 1.64 1.49 1x6fA12 LEU 35 HD13 -0.29 0.06 -0.40 -0.04 0.93 0.25 1x6fA12 LEU 35 HD23 -0.09 0.01 -0.28 -0.04 0.89 0.49 1x6fA12 GLN 36 H -0.04 0.12 0.17 -0.55 8.47 8.18 1x6fA12 GLN 36 HA 0.01 0.18 0.47 -0.75 4.36 4.26 1x6fA12 GLN 36 HB2 -0.04 -0.12 0.23 -0.04 2.15 2.17 1x6fA12 GLN 36 HB3 -0.03 0.06 0.02 -0.04 2.02 2.03 1x6fA12 GLN 36 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 1x6fA12 GLN 36 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 1x6fA12 GLN 36 HE21 0.04 0.02 0.03 -0.04 6.97 7.03 1x6fA12 GLN 36 HE22 0.02 0.03 0.04 -0.04 7.69 7.73 1x6fA12 SER 37 H -0.19 0.03 0.13 -0.55 8.46 7.89 1x6fA12 SER 37 HA -0.76 0.38 0.63 -0.75 4.49 3.98 1x6fA12 SER 37 HB2 -0.19 -0.10 -0.00 -0.04 3.95 3.61 1x6fA12 SER 37 HB3 -0.27 -0.06 0.18 -0.04 3.93 3.74 1x6fA12 THR 38 H -1.37 0.32 0.16 -0.55 8.28 6.84 1x6fA12 THR 38 HA -0.42 0.06 0.38 -0.75 4.39 3.66 1x6fA12 THR 38 HB 0.10 0.08 0.17 -0.04 4.32 4.62 1x6fA12 THR 38 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.01 1x6fA12 ALA 39 H -0.22 0.11 -0.33 -0.55 8.40 7.41 1x6fA12 ALA 39 HA -0.06 0.11 0.35 -0.75 4.34 3.98 1x6fA12 ALA 39 HB3 -0.07 0.03 0.02 -0.04 1.41 1.36 1x6fA12 GLU 40 H -0.17 0.34 -0.24 -0.55 8.60 7.98 1x6fA12 GLU 40 HA -0.03 0.14 0.57 -0.75 4.29 4.21 1x6fA12 GLU 40 HB2 -0.11 0.03 0.22 -0.04 2.09 2.19 1x6fA12 GLU 40 HB3 -0.05 0.03 0.06 -0.04 1.99 2.00 1x6fA12 GLU 40 HG2 -0.06 -0.03 0.08 -0.04 2.34 2.29 1x6fA12 GLU 40 HG3 -0.04 -0.05 0.14 -0.04 2.34 2.34 1x6fA12 LEU 41 H -0.11 0.33 -0.05 -0.55 8.37 7.99 1x6fA12 LEU 41 HA 0.10 -0.01 0.42 -0.75 4.35 4.10 1x6fA12 LEU 41 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 1x6fA12 LEU 41 HB3 0.07 0.12 0.08 -0.04 1.64 1.86 1x6fA12 LEU 41 HG 0.16 -0.03 -0.04 -0.04 1.64 1.69 1x6fA12 LEU 41 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.97 1x6fA12 LEU 41 HD23 0.22 0.01 -0.08 -0.04 0.89 1.00 1x6fA12 THR 42 H -0.01 0.65 -0.15 -0.55 8.28 8.22 1x6fA12 THR 42 HA 0.03 0.01 0.34 -0.75 4.39 4.02 1x6fA12 THR 42 HB -0.01 0.15 0.06 -0.04 4.32 4.48 1x6fA12 THR 42 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 1x6fA12 SER 43 H 0.01 0.23 -0.47 -0.55 8.46 7.68 1x6fA12 SER 43 HA -0.00 0.12 0.67 -0.75 4.49 4.52 1x6fA12 SER 43 HB2 0.01 0.07 0.18 -0.04 3.95 4.17 1x6fA12 SER 43 HB3 0.00 -0.01 0.02 -0.04 3.93 3.91 1x6fA12 HIS 44 H 0.09 0.61 0.12 -0.55 8.41 8.70 1x6fA12 HIS 44 HA -0.07 0.06 0.42 -0.75 4.63 4.29 1x6fA12 HIS 44 HB2 -0.03 0.02 0.08 -0.04 3.26 3.29 1x6fA12 HIS 44 HB3 -0.02 -0.04 0.19 -0.04 3.20 3.28 1x6fA12 HIS 44 HD2 0.02 -0.03 -0.09 -0.04 6.97 6.83 1x6fA12 HIS 44 HE1 -0.03 0.05 -0.07 -0.04 7.75 7.66 1x6fA12 LEU 45 H 0.08 0.69 0.06 -0.55 8.37 8.65 1x6fA12 LEU 45 HA -0.17 -0.07 0.35 -0.75 4.35 3.71 1x6fA12 LEU 45 HB2 0.05 0.22 0.08 -0.04 1.64 1.95 1x6fA12 LEU 45 HB3 0.05 -0.01 -0.06 -0.04 1.64 1.58 1x6fA12 LEU 45 HG 0.22 -0.06 0.06 -0.04 1.64 1.82 1x6fA12 LEU 45 HD13 0.12 0.01 -0.07 -0.04 0.93 0.94 1x6fA12 LEU 45 HD23 0.35 -0.03 0.03 -0.04 0.89 1.21 1x6fA12 ASN 46 H -0.05 0.29 -0.48 -0.55 8.53 7.74 1x6fA12 ASN 46 HA -0.04 -0.04 0.34 -0.75 4.76 4.27 1x6fA12 ASN 46 HB2 -0.05 0.34 0.14 -0.04 2.88 3.27 1x6fA12 ASN 46 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.70 1x6fA12 ASN 46 HD21 -0.00 0.01 0.10 -0.04 7.03 7.09 1x6fA12 ASN 46 HD22 -0.01 -0.13 0.07 -0.04 7.74 7.63 1x6fA12 ILE 47 H -0.20 0.52 -0.38 -0.55 8.25 7.64 1x6fA12 ILE 47 HA -0.08 -0.03 0.39 -0.75 4.18 3.71 1x6fA12 ILE 47 HB -0.47 0.07 0.15 -0.04 1.89 1.60 1x6fA12 ILE 47 HG12 -0.08 -0.05 0.07 -0.04 1.49 1.38 1x6fA12 ILE 47 HG13 -0.13 0.09 0.16 -0.04 1.21 1.28 1x6fA12 ILE 47 HG23 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1x6fA12 ILE 47 HD13 -0.14 -0.04 0.06 -0.04 0.88 0.72 1x6fA12 HIS 48 H -0.36 0.40 -0.05 -0.55 8.41 7.86 1x6fA12 HIS 48 HA -0.06 0.01 0.37 -0.75 4.63 4.19 1x6fA12 HIS 48 HB2 -0.18 0.15 0.17 -0.04 3.26 3.36 1x6fA12 HIS 48 HB3 -0.24 -0.01 -0.00 -0.04 3.20 2.90 1x6fA12 HIS 48 HD2 0.06 -0.05 0.04 -0.04 6.97 6.98 1x6fA12 HIS 48 HE1 0.06 0.04 -0.12 -0.04 7.75 7.68 1x6fA12 ASN 49 H -0.01 0.32 -0.21 -0.55 8.53 8.08 1x6fA12 ASN 49 HA -0.02 0.02 0.39 -0.75 4.76 4.40 1x6fA12 ASN 49 HB2 -0.01 0.08 0.22 -0.04 2.88 3.13 1x6fA12 ASN 49 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.76 1x6fA12 ASN 49 HD21 -0.02 0.02 0.00 -0.04 7.03 6.98 1x6fA12 ASN 49 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.60 1x6fA12 GLU 50 H 0.00 0.54 0.09 -0.55 8.60 8.69 1x6fA12 GLU 50 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 1x6fA12 GLU 50 HB2 -0.01 0.10 0.19 -0.04 2.09 2.33 1x6fA12 GLU 50 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 1x6fA12 GLU 50 HG2 -0.00 0.00 0.08 -0.04 2.34 2.38 1x6fA12 GLU 50 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.31 1x6fA12 GLU 51 H 0.03 0.65 -0.09 -0.55 8.60 8.65 1x6fA12 GLU 51 HA 0.02 -0.04 0.42 -0.75 4.29 3.94 1x6fA12 GLU 51 HB2 0.08 0.15 0.16 -0.04 2.09 2.43 1x6fA12 GLU 51 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 1x6fA12 GLU 51 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 1x6fA12 GLU 51 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.27 1x6fA12 PHE 52 H 0.19 0.60 -0.17 -0.55 8.34 8.40 1x6fA12 PHE 52 HA -0.02 -0.03 0.41 -0.75 4.62 4.22 1x6fA12 PHE 52 HB2 -0.03 0.21 0.26 -0.04 3.15 3.54 1x6fA12 PHE 52 HB3 -0.02 0.04 0.14 -0.04 3.06 3.17 1x6fA12 PHE 52 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.17 1x6fA12 PHE 52 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.24 1x6fA12 PHE 52 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.18 1x6fA12 GLN 53 H 0.13 0.47 -0.23 -0.55 8.47 8.29 1x6fA12 GLN 53 HA 0.02 0.05 0.55 -0.75 4.36 4.23 1x6fA12 GLN 53 HB2 0.05 0.11 0.21 -0.04 2.15 2.47 1x6fA12 GLN 53 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 1x6fA12 GLN 53 HG2 0.07 -0.02 0.01 -0.04 2.40 2.43 1x6fA12 GLN 53 HG3 0.13 0.01 -0.00 -0.04 2.39 2.49 1x6fA12 GLN 53 HE21 0.06 0.00 -0.06 -0.04 6.97 6.93 1x6fA12 GLN 53 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.59 1x6fA12 LYS 54 H 0.02 0.56 0.15 -0.55 8.42 8.59 1x6fA12 LYS 54 HA -0.01 -0.03 0.35 -0.75 4.32 3.88 1x6fA12 LYS 54 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1x6fA12 LYS 54 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1x6fA12 LYS 54 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1x6fA12 LYS 54 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 1x6fA12 LYS 54 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1x6fA12 LYS 54 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1x6fA12 LYS 54 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1x6fA12 LYS 54 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1x6fA12 ARG 55 H -0.04 0.64 -0.14 -0.55 8.46 8.36 1x6fA12 ARG 55 HA -0.05 0.06 0.62 -0.75 4.34 4.22 1x6fA12 ARG 55 HB2 -0.04 -0.07 0.08 -0.04 1.90 1.84 1x6fA12 ARG 55 HB3 -0.10 0.01 0.10 -0.04 1.80 1.77 1x6fA12 ARG 55 HG2 -0.06 0.04 -0.02 -0.04 1.67 1.59 1x6fA12 ARG 55 HG3 -0.07 0.01 -0.06 -0.04 1.67 1.50 1x6fA12 ARG 55 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1x6fA12 ARG 55 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1x6fA12 ALA 56 H -0.16 0.33 -0.11 -0.55 8.40 7.92 1x6fA12 ALA 56 HA -0.29 0.12 0.45 -0.75 4.34 3.87 1x6fA12 ALA 56 HB3 -0.08 0.04 0.06 -0.04 1.41 1.38 1x6fA12 LYS 57 H -0.27 0.12 -0.19 -0.55 8.42 7.53 1x6fA12 LYS 57 HA -0.13 0.14 0.95 -0.75 4.32 4.52 1x6fA12 LYS 57 HB2 -0.09 0.10 -0.14 -0.04 1.87 1.70 1x6fA12 LYS 57 HB3 -0.10 -0.02 0.01 -0.04 1.79 1.64 1x6fA12 LYS 57 HG2 -0.05 -0.06 -0.11 -0.04 1.46 1.20 1x6fA12 LYS 57 HG3 -0.07 0.16 -0.22 -0.04 1.46 1.29 1x6fA12 LYS 57 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1x6fA12 LYS 57 HD3 -0.06 0.04 0.06 -0.04 1.68 1.67 1x6fA12 LYS 57 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1x6fA12 LYS 57 HE3 -0.05 0.06 -0.04 -0.04 2.99 2.93 1x6fA12 ARG 58 H -0.11 0.16 0.10 -0.55 8.46 8.06 1x6fA12 ARG 58 HA -0.09 0.06 0.56 -0.75 4.34 4.12 1x6fA12 ARG 58 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 1x6fA12 ARG 58 HB3 0.01 -0.01 0.00 -0.04 1.80 1.77 1x6fA12 ARG 58 HG2 0.07 -0.01 0.00 -0.04 1.67 1.69 1x6fA12 ARG 58 HG3 -0.06 0.05 -0.04 -0.04 1.67 1.58 1x6fA12 ARG 58 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1x6fA12 ARG 58 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 1x6fA12 GLN 59 H 0.04 0.11 0.15 -0.55 8.47 8.22 1x6fA12 GLN 59 HA 0.02 -0.01 0.32 -0.75 4.36 3.94 1x6fA12 GLN 59 HB2 -0.00 0.21 -0.09 -0.04 2.15 2.23 1x6fA12 GLN 59 HB3 0.01 -0.01 0.21 -0.04 2.02 2.19 1x6fA12 GLN 59 HG2 0.02 -0.09 -0.10 -0.04 2.40 2.20 1x6fA12 GLN 59 HG3 0.01 0.02 -0.05 -0.04 2.39 2.33 1x6fA12 GLN 59 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1x6fA12 GLN 59 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1x6fA12 GLU 60 H -0.01 0.13 -0.27 -0.55 8.60 7.90 1x6fA12 GLU 60 HA -0.00 0.07 0.59 -0.75 4.29 4.20 1x6fA12 GLU 60 HB2 -0.03 0.15 -0.31 -0.04 2.09 1.85 1x6fA12 GLU 60 HB3 -0.05 0.03 -0.16 -0.04 1.99 1.78 1x6fA12 GLU 60 HG2 -0.03 -0.01 -0.09 -0.04 2.34 2.17 1x6fA12 GLU 60 HG3 -0.02 -0.04 -0.29 -0.04 2.34 1.95 1x6fA12 ARG 61 H 0.01 0.26 0.08 -0.55 8.46 8.26 1x6fA12 ARG 61 HA 0.02 0.16 0.74 -0.75 4.34 4.51 1x6fA12 ARG 61 HB2 0.02 -0.01 -0.04 -0.04 1.90 1.82 1x6fA12 ARG 61 HB3 0.05 -0.02 -0.07 -0.04 1.80 1.71 1x6fA12 ARG 61 HG2 0.05 0.09 0.07 -0.04 1.67 1.83 1x6fA12 ARG 61 HG3 0.03 -0.05 -0.34 -0.04 1.67 1.27 1x6fA12 ARG 61 HD2 -0.06 -0.05 -0.06 -0.04 3.22 3.01 1x6fA12 ARG 61 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.15 1x6fA12 ARG 62 H 0.04 0.27 0.12 -0.55 8.46 8.34 1x6fA12 ARG 62 HA 0.04 0.10 0.57 -0.75 4.34 4.29 1x6fA12 ARG 62 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 1x6fA12 ARG 62 HB3 0.02 0.12 -0.21 -0.04 1.80 1.69 1x6fA12 ARG 62 HG2 0.01 0.04 -0.13 -0.04 1.67 1.55 1x6fA12 ARG 62 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.60 1x6fA12 ARG 62 HD2 0.02 -0.01 -0.52 -0.04 3.22 2.66 1x6fA12 ARG 62 HD3 0.01 0.01 -0.12 -0.04 3.22 3.07 1x6fA12 LYS 63 H 0.04 0.23 0.05 -0.55 8.42 8.19 1x6fA12 LYS 63 HA 0.03 0.05 0.44 -0.75 4.32 4.08 1x6fA12 LYS 63 HB2 0.04 0.22 0.02 -0.04 1.87 2.12 1x6fA12 LYS 63 HB3 0.07 -0.06 -0.10 -0.04 1.79 1.66 1x6fA12 LYS 63 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.36 1x6fA12 LYS 63 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 1x6fA12 LYS 63 HD2 0.07 -0.03 -0.10 -0.04 1.69 1.59 1x6fA12 LYS 63 HD3 0.06 0.00 -0.34 -0.04 1.68 1.36 1x6fA12 LYS 63 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 1x6fA12 LYS 63 HE3 0.03 -0.10 -0.19 -0.04 2.99 2.69 1x6fA12 GLN 64 H 0.02 0.22 0.01 -0.55 8.47 8.17 1x6fA12 GLN 64 HA 0.03 0.08 0.61 -0.75 4.36 4.33 1x6fA12 GLN 64 HB2 0.02 -0.01 0.04 -0.04 2.15 2.15 1x6fA12 GLN 64 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1x6fA12 GLN 64 HG2 0.03 -0.12 -0.51 -0.04 2.40 1.76 1x6fA12 GLN 64 HG3 0.02 -0.00 -0.05 -0.04 2.39 2.32 1x6fA12 GLN 64 HE21 0.04 -0.08 0.04 -0.04 6.97 6.93 1x6fA12 GLN 64 HE22 0.04 -0.06 0.06 -0.04 7.69 7.69 1x6fA12 LEU 65 H 0.02 0.23 0.03 -0.55 8.37 8.10 1x6fA12 LEU 65 HA 0.00 0.09 0.64 -0.75 4.35 4.33 1x6fA12 LEU 65 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 1x6fA12 LEU 65 HB3 0.00 0.08 -0.01 -0.04 1.64 1.67 1x6fA12 LEU 65 HG 0.00 0.26 0.09 -0.04 1.64 1.95 1x6fA12 LEU 65 HD13 0.01 -0.04 -0.27 -0.04 0.93 0.59 1x6fA12 LEU 65 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 1x6fA12 LEU 66 H -0.00 0.14 0.09 -0.55 8.37 8.05 1x6fA12 LEU 66 HA -0.00 -0.02 0.38 -0.75 4.35 3.96 1x6fA12 LEU 66 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1x6fA12 LEU 66 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.63 1x6fA12 LEU 66 HG -0.01 -0.04 0.08 -0.04 1.64 1.63 1x6fA12 LEU 66 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1x6fA12 LEU 66 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 1x6fA12 SER 67 H -0.00 0.06 0.23 -0.55 8.46 8.21 1x6fA12 SER 67 HA -0.00 0.09 0.74 -0.75 4.49 4.56 1x6fA12 SER 67 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 1x6fA12 SER 67 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 1x6fA12 LYS 68 H -0.02 0.11 0.19 -0.55 8.42 8.16 1x6fA12 LYS 68 HA -0.04 0.10 0.59 -0.75 4.32 4.22 1x6fA12 LYS 68 HB2 -0.04 -0.05 0.15 -0.04 1.87 1.89 1x6fA12 LYS 68 HB3 -0.02 0.03 0.10 -0.04 1.79 1.85 1x6fA12 LYS 68 HG2 -0.02 -0.08 0.13 -0.04 1.46 1.44 1x6fA12 LYS 68 HG3 -0.03 0.18 -0.08 -0.04 1.46 1.49 1x6fA12 LYS 68 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1x6fA12 LYS 68 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1x6fA12 LYS 68 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1x6fA12 LYS 68 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 1x6fA12 GLN 69 H -0.09 0.09 0.15 -0.55 8.47 8.07 1x6fA12 GLN 69 HA -0.13 0.15 0.53 -0.75 4.36 4.16 1x6fA12 GLN 69 HB2 -0.27 0.01 0.01 -0.04 2.15 1.85 1x6fA12 GLN 69 HB3 -0.59 -0.15 0.11 -0.04 2.02 1.35 1x6fA12 GLN 69 HG2 -0.12 -0.01 0.06 -0.04 2.40 2.29 1x6fA12 GLN 69 HG3 -0.20 0.08 0.03 -0.04 2.39 2.25 1x6fA12 GLN 69 HE21 -0.04 0.03 0.01 -0.04 6.97 6.94 1x6fA12 GLN 69 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1x6fA12 LYS 70 H -0.23 0.09 0.18 -0.55 8.42 7.90 1x6fA12 LYS 70 HA -0.03 0.26 0.88 -0.75 4.32 4.68 1x6fA12 LYS 70 HB2 0.04 0.03 0.08 -0.04 1.87 1.98 1x6fA12 LYS 70 HB3 0.01 0.05 0.06 -0.04 1.79 1.86 1x6fA12 LYS 70 HG2 0.12 0.03 0.04 -0.04 1.46 1.61 1x6fA12 LYS 70 HG3 0.17 -0.18 0.17 -0.04 1.46 1.59 1x6fA12 LYS 70 HD2 0.29 0.03 -0.05 -0.04 1.69 1.92 1x6fA12 LYS 70 HD3 0.17 0.01 -0.59 -0.04 1.68 1.23 1x6fA12 LYS 70 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 1x6fA12 LYS 70 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.01 1x6fA12 TYR 71 H -0.36 0.04 0.08 -0.55 8.29 7.51 1x6fA12 TYR 71 HA 0.04 0.05 0.73 -0.75 4.56 4.63 1x6fA12 TYR 71 HB2 0.06 0.38 0.24 -0.04 3.06 3.70 1x6fA12 TYR 71 HB3 0.03 -0.06 0.09 -0.04 2.98 3.00 1x6fA12 TYR 71 HD2 0.04 0.06 0.07 -0.04 7.15 7.28 1x6fA12 TYR 71 HE2 0.04 0.03 0.02 -0.04 6.85 6.89 1x6fA12 ALA 72 H -0.07 0.16 -0.80 -0.55 8.40 7.14 1x6fA12 ALA 72 HA -0.07 0.09 0.32 -0.75 4.34 3.92 1x6fA12 ALA 72 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 1x6fA12 ASP 73 H 0.02 -0.07 -0.10 -0.55 8.40 7.71 1x6fA12 ASP 73 HA -0.00 0.28 0.83 -0.75 4.63 4.98 1x6fA12 ASP 73 HB2 -0.03 0.04 -0.04 -0.04 2.71 2.63 1x6fA12 ASP 73 HB3 -0.01 -0.09 0.05 -0.04 2.70 2.61 1x6fA12 GLY 74 H 0.05 -0.08 -0.00 -0.55 8.43 7.85 1x6fA12 GLY 74 HA2 0.08 0.06 0.30 -0.51 4.01 3.94 1x6fA12 GLY 74 HA3 0.09 -0.04 0.37 -0.51 4.01 3.92 1x6fA12 ALA 75 H 0.16 0.01 0.02 -0.55 8.40 8.04 1x6fA12 ALA 75 HA 0.15 0.05 0.45 -0.75 4.34 4.23 1x6fA12 ALA 75 HB3 0.08 -0.01 0.09 -0.04 1.41 1.52 1x6fA12 PHE 76 H 0.19 0.17 0.15 -0.55 8.34 8.30 1x6fA12 PHE 76 HA 0.08 0.17 0.88 -0.75 4.62 5.00 1x6fA12 PHE 76 HB2 0.05 -0.04 0.04 -0.04 3.15 3.17 1x6fA12 PHE 76 HB3 0.06 0.20 -0.19 -0.04 3.06 3.09 1x6fA12 PHE 76 HD2 0.03 0.16 0.13 -0.04 7.28 7.56 1x6fA12 PHE 76 HE2 0.02 -0.04 0.06 -0.04 7.38 7.38 1x6fA12 PHE 76 HZ 0.01 -0.05 0.05 -0.04 7.32 7.30 1x6fA12 ALA 77 H 0.04 0.21 0.06 -0.55 8.40 8.16 1x6fA12 ALA 77 HA -0.18 0.20 0.92 -0.75 4.34 4.52 1x6fA12 ALA 77 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 1x6fA12 ASP 78 H 0.01 0.15 0.18 -0.55 8.40 8.19 1x6fA12 ASP 78 HA 0.06 0.24 0.90 -0.75 4.63 5.08 1x6fA12 ASP 78 HB2 -0.08 -0.04 0.10 -0.04 2.71 2.65 1x6fA12 ASP 78 HB3 -0.02 0.06 -0.07 -0.04 2.70 2.63 1x6fA12 PHE 79 H -0.33 0.26 0.15 -0.55 8.34 7.86 1x6fA12 PHE 79 HA -0.02 0.03 0.52 -0.75 4.62 4.39 1x6fA12 PHE 79 HB2 -0.02 0.08 0.03 -0.04 3.15 3.20 1x6fA12 PHE 79 HB3 -0.03 0.13 -0.03 -0.04 3.06 3.09 1x6fA12 PHE 79 HD2 -0.02 0.05 -0.40 -0.04 7.28 6.86 1x6fA12 PHE 79 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 1x6fA12 PHE 79 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1x6fA12 LYS 80 H 0.09 0.11 0.14 -0.55 8.42 8.21 1x6fA12 LYS 80 HA -0.05 0.10 0.62 -0.75 4.32 4.23 1x6fA12 LYS 80 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 1x6fA12 LYS 80 HB3 0.03 0.02 0.01 -0.04 1.79 1.80 1x6fA12 LYS 80 HG2 -0.01 -0.04 0.17 -0.04 1.46 1.55 1x6fA12 LYS 80 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1x6fA12 LYS 80 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1x6fA12 LYS 80 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1x6fA12 LYS 80 HE2 0.01 0.29 -0.13 -0.04 2.99 3.11 1x6fA12 LYS 80 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 1x6fA12 GLN 81 H -0.02 0.16 0.23 -0.55 8.47 8.29 1x6fA12 GLN 81 HA 0.07 0.21 0.91 -0.75 4.36 4.80 1x6fA12 GLN 81 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 1x6fA12 GLN 81 HB3 0.03 0.06 -0.08 -0.04 2.02 1.99 1x6fA12 GLN 81 HG2 -0.05 -0.03 0.09 -0.04 2.40 2.37 1x6fA12 GLN 81 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.20 1x6fA12 GLN 81 HE21 -0.09 0.04 -0.03 -0.04 6.97 6.85 1x6fA12 GLN 81 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.59 1x6fA12 GLU 82 H 0.03 0.28 0.18 -0.55 8.60 8.55 1x6fA12 GLU 82 HA 0.01 0.09 0.76 -0.75 4.29 4.40 1x6fA12 GLU 82 HB2 0.02 0.02 -0.03 -0.04 2.09 2.06 1x6fA12 GLU 82 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 1x6fA12 GLU 82 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1x6fA12 GLU 82 HG3 0.02 -0.04 -0.58 -0.04 2.34 1.69 1x6fA12 SER 83 H 0.01 0.02 0.15 -0.55 8.46 8.09 1x6fA12 SER 83 HA 0.01 0.23 1.00 -0.75 4.49 4.98 1x6fA12 SER 83 HB2 0.00 -0.09 0.09 -0.04 3.95 3.91 1x6fA12 SER 83 HB3 0.01 0.10 0.00 -0.04 3.93 4.00 1x6fA12 GLY 84 H 0.00 -0.08 0.12 -0.55 8.43 7.93 1x6fA12 GLY 84 HA2 0.00 -0.01 0.44 -0.51 4.01 3.93 1x6fA12 GLY 84 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 1x6fA12 PRO 85 HA 0.00 0.08 0.42 -0.51 4.44 4.43 1x6fA12 PRO 85 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 1x6fA12 PRO 85 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1x6fA12 PRO 85 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 1x6fA12 PRO 85 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1x6fA12 PRO 85 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 1x6fA12 PRO 85 HD3 0.00 0.06 0.19 -0.04 3.65 3.87 1x6fA12 SER 86 H 0.00 0.20 0.21 -0.55 8.46 8.32 1x6fA12 SER 86 HA 0.00 0.14 0.68 -0.75 4.49 4.56 1x6fA12 SER 86 HB2 0.00 0.15 -0.15 -0.04 3.95 3.92 1x6fA12 SER 86 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 1x6fA12 SER 87 H 0.00 0.31 0.20 -0.55 8.46 8.43 1x6fA12 SER 87 HA 0.00 0.11 0.52 -0.75 4.49 4.36 1x6fA12 SER 87 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 1x6fA12 SER 87 HB3 0.00 0.10 -0.24 -0.04 3.93 3.75 1x6fA12 GLY 88 H 0.00 0.10 0.06 -0.55 8.43 8.05 1x6fA12 GLY 88 HA2 0.00 0.06 0.17 -0.51 4.01 3.73 1x6fA12 GLY 88 HA3 0.00 0.27 0.78 -0.51 4.01 4.55